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- W4283642038 abstract "The electronic structure and optical properties of Mo 2 C with different surface atomic layer thicknesses (SALTs) have been investigated by employing the plane wave ultra-soft pseudopotential method based on the first principles . It is found that the LDA density generalization approximation is most suitable for the optimization of the geometry of Mo 2 C, under which the lowest energy and most stable structure are obtained. As the SALT decreases, the hybridization of Mo-d and Mo-p electrons in the valence band forms strongly hybridized orbitals. It suppresses the photoelectron leap of and increases the band gap, allowing the conversion of Mo 2 C from metal to semiconductor. Therefore, the dielectric function, refractive index , reflection spectrum, and absorption spectrum can be improved by adjusting the SALT of Mo 2 C. These findings can provide a theoretical basis for improving and optimizing its photoelectronic properties. • The LDA density generalization approximation is most suitable for the optimization of the geometry of Mo 2 C. • The transformation of Mo 2 C from metallic to semiconductor properties was achieved by adjusting SALT. • Different SALT can effectively modulate the optical properties of Mo 2 C, increase the optical utilization." @default.
- W4283642038 created "2022-06-29" @default.
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- W4283642038 date "2022-09-01" @default.
- W4283642038 modified "2023-10-18" @default.
- W4283642038 title "A first principles study of the surface electronic properties of Mo2C" @default.
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- W4283642038 doi "https://doi.org/10.1016/j.ssc.2022.114867" @default.
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